(E)-N'-[2-(4-cyanophenoxy)acetyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enehydrazide

C20H17N3O5 — CID 9471674

IUPAC(E)-N'-[2-(4-cyanophenoxy)acetyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enehydrazide
SMILESN#Cc1ccc(OCC(=O)NNC(=O)/C=C/c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H17N3O5/c21-12-15-1-5-16(6-2-15)28-13-20(25)23-22-19(24)8-4-14-3-7-17-18(11-14)27-10-9-26-17/h1-8,11H,9-10,13H2,(H,22,24)(H,23,25)/b8-4+
InChIKeyTVCFLICMLLWUJB-XBXARRHUSA-N
MW379.37 g/mol
LogP1.57
Rot. Bonds5

About (E)-N'-[2-(4-cyanophenoxy)acetyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enehydrazide

(E)-N'-[2-(4-cyanophenoxy)acetyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enehydrazide (PubChem CID 9471674) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is (E)-N'-[2-(4-cyanophenoxy)acetyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-N'-[2-(4-cyanophenoxy)acetyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enehydrazide
PubChem CID9471674
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name(E)-N'-[2-(4-cyanophenoxy)acetyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enehydrazide
SMILESN#Cc1ccc(OCC(=O)NNC(=O)/C=C/c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H17N3O5/c21-12-15-1-5-16(6-2-15)28-13-20(25)23-22-19(24)8-4-14-3-7-17-18(11-14)27-10-9-26-17/h1-8,11H,9-10,13H2,(H,22,24)(H,23,25)/b8-4+
InChIKeyTVCFLICMLLWUJB-XBXARRHUSA-N
XLogP1.57
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(4-ethylphenoxy)acetyl]prop-2-enehydrazide
CID 9472049
3-(1,3-benzodioxol-5-yl)-N'-[2-(3,5-dimethylphenoxy)acetyl]prop-2-enehydrazide
CID 2788119
N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]-3-(3-fluorophenyl)prop-2-enehydrazide
CID 4612064
2-(4-cyanophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 26678170
2-[4-(4-cyanophenyl)phenoxy]-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]acetohydrazide
CID 24636238
2-(4-cyanophenoxy)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]acetamide
CID 9316629
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 26909206
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N'-[2-(4-cyanophenoxy)acetyl]prop-2-enehydrazide
CID 9471671
(E)-3-(2-chlorophenyl)-N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]prop-2-enehydrazide
CID 24636166
4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]phenyl]benzonitrile
CID 7670398
N'-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]benzohydrazide
CID 9414776
methyl 5-[(E)-3-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 24559619

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[2-(4-cyanophenoxy)acetyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enehydrazide?
The IUPAC name of (E)-N'-[2-(4-cyanophenoxy)acetyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enehydrazide (CID 9471674) is (E)-N'-[2-(4-cyanophenoxy)acetyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enehydrazide.
What is the SMILES notation for (E)-N'-[2-(4-cyanophenoxy)acetyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enehydrazide?
The canonical SMILES for (E)-N'-[2-(4-cyanophenoxy)acetyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enehydrazide is N#Cc1ccc(OCC(=O)NNC(=O)/C=C/c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of (E)-N'-[2-(4-cyanophenoxy)acetyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enehydrazide?
The InChIKey is TVCFLICMLLWUJB-XBXARRHUSA-N. The full InChI is InChI=1S/C20H17N3O5/c21-12-15-1-5-16(6-2-15)28-13-20(25)23-22-19(24)8-4-14-3-7-17-18(11-14)27-10-9-26-17/h1-8,11H,9-10,13H2,(H,22,24)(H,23,25)/b8-4+.
What are the key properties of (E)-N'-[2-(4-cyanophenoxy)acetyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enehydrazide?
(E)-N'-[2-(4-cyanophenoxy)acetyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enehydrazide has a molecular weight of 379.37 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[2-(4-cyanophenoxy)acetyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enehydrazide is sourced from PubChem (CID 9471674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).